MMsINC Database Search


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MMsINC code: MMs02291522

Type: Neutral
Formula: C₁₂H₁₂N₆

SMILES:

n1c(N)c2ncn(c2nc1N)-c1ccc(cc1)C

InChI:

InChI=1/C12H12N6/c1-7-2-4-8(5-3-7)18-6-15-9-10(13)16-12(14)17-11(9)18/h2-6H,1H3,(H4,13,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.463 kcal/mol

Physical Properties
Molecular Weight: 240.27 g/mol	logS: -4.01849	SlogP: 1.28832	Reactive groups: 0

Topological Properties
Globularity: 0.0398138	Sterimol/B1: 2.82685	Sterimol/B2: 3.03287	Sterimol/B3: 4.41415
Sterimol/B4: 5.16822	Sterimol/L: 14.3177

Surface and Volume Properties
Accessible surface: 460.942	Positive charged surface: 316.699	Negative charged surface: 144.243	Volume: 225
Hydrophobic surface: 260.182	Hydrophilic surface: 200.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.